high-throughput-computing

RadonPy is a Python library to automate physical property calculations for polymer informatics.

Code for automated fitting of machine learned interatomic potentials.

A grain boundary generation code

A stream processing framework for high-throughput applications.

A software for automating materials science computations

TwinGraph is a Python framework for distributed container orchestration using Kubernetes clusters, Docker Compose/Swarm or cloud resources on AWS (AWS Lambda, AWS Batch, Amazon EKS). Applications include high-throughput simulations, simulation-driven optimization, Digital Twins and machine learning.

High-Throughput Computing in Python, powered by HTCondor

Build and submit workflows to HTCondor in Python

An App counts the number of components in an image.

An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution of Jaguar and AutoTS calculations for molecular thermodynamics and kinetics.

High-throughput RASPA2/RASPA3 molecular simulation toolkit for SLURM, PBS, and local workflows.

Python Interface for Quantum Espresso and EPW codes.

ChemHTPS is an automated high-throughput screening platform for generating materials and chemical data

A job distributor to run multiple processes independently across heterogeneous compute machines.

Python library which seamlessly perform high-throughput DFT + ICOHP calculations along with all data analysis which is config Driven

This repository contains wrapper scripts for running transition state and IRC (Intrinsic Reaction Coordinate) calculations using Sella and IRC ASE optimizers for the Sella package.

HTCondor configuration for GPU jobs

High-throughput image analysis for automatic cell counting.